Search results for " refinement"
showing 10 items of 107 documents
Experimental and theoretical study to explain the morphology of CaMoO4 crystals
2018
Abstract CaMoO 4 crystals were prepared by a controlled co-precipitation method and processed in a domestic microwave-assisted hydrothermal system with two different surfactants (ethyl 4-dimethylaminobenzoate and 1,2,4,5-benzenetetracarboxylic dianhydride). The corresponding structures were characterized by X-ray diffraction and Rietveld refinement techniques, Fourier transform infrared spectroscopy, ultraviolet–visible absorption spectroscopy, and photoluminescence measurements. Field emission scanning electron microscopy was used to investigate the morphology of the as-synthesized aggregates. The structure, the surface stability of the (001), (112), (100), (110), (101), and (111) surfaces…
On the existence of a pyrochlore-type phase in the system Bi2O3–TiO2
1995
The existence of a bismuth titanate in the range between Bi 2 Ti 4 O 11 (Bi 2 O 3 . 4 TiO 2 ) and Bi 4 Ti 3 O 12 (2 Bi 2 O 3 . 3 TiO 2 ) has been investigated by X-ray diffraction of samples prepared by solid state reactions. For reaction temperatures above 1100 °C and a starting composition Bi 2 O 3 . 2 TiO 2 there appeared additional lines which could be attributed to a cubic face-centred cell with a = 10.354 A. A multiphase Rietveld analysis based on X-ray powder diffraction data confirmed the structural model of a pyrochlore for this compound. There is evidence that this phase belongs to the group of defect pyrochlores with a Bi 3+ -deficiency resulting in a composition of Bi 1.833 Ti 2…
Isomerism in [MCl2(ERR‘)2] (M = Pd, Pt; E = S, Se; R, R‘ = Me, Ph)
2006
A series of thioether and selenoether complexes [MCl2(EPh2)2] and [MCl2(SMePh)2] (M = Pt, Pd; E = S, Se) have been prepared and characterized to explore the isomerism of the complexes in solution and in the solid state. The NMR spectroscopic information indicates that only one isomer is present in solution in case of the palladium complexes, while two isomers are formed in the case of most platinum complexes. Single-crystal X-ray structures of trans-[PdCl2(SPh2)2] (1t), trans-[PdCl2(SePh2)2] (2t), cis-[PtCl2(SePh2)2] (4c), trans-[PdCl2(SMePh)2] (5t), and trans-[PtCl2(SMePh)2] (7t) are reported and have been used as starting points for the X-ray powder diffraction structure determinations us…
Cation Distribution in a Titanium Ferrite Fe2.75Ti0.25O4Measured byin-SituAnomalous Powder Diffraction Using Rietveld Refinement
1998
Many ferrites contain different cations with various valence states and location in the spinel structure. In compounds such as these, only a combination of different techniques such as Mussbauer spectroscopy, IR analysis, and thermogravimetry allows the distribution of cations to be obtained. For very complicated distributions, the mathematical decomposition of derivative thermogravimetric curves (DTG) leading to quantitative distribution is uncertain. In this paper, we present an alternative technique based on resonant diffraction. The anomalous scattering of each cation in the crystalline material is used to determine its amount and position by Rietveld refinement. Since the energy for su…
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
2017
The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient conditions. Different experimental techniques such as X-ray diffraction (XRD) with Rietveld refinement, field emission scanning electron microscopy (FE-SEM), micro-Raman/ultraviolet-visible (UV-vis) diffuse reflectance, photoluminescence spectroscopies, and differential scanning calorimetry (DSC) were employed. To complement the experimental data, the geometry, morphology, vibrational and electronic structure of γ-Ag2WO4 were characterized and evaluated using first-princip…
GREENHOUSE EFFECT REDUCTION THROUGH MINE METHANE VALORIZATION: OVERVIEW AND FEASIBILITY STUDY
2017
Although the main reason for the extraction of methane from coal beds continues to address ensuring the safety of workers, an important driver is the need to reduce emissions of greenhouse gases. In order to identify potential technical problems specific for available technologies implementation, we performed a comparative critical analysis, based on which the technically feasible systems resulted, their further selection being based on detailed analysis in financial and investment terms. The research goal was to establish options for using methane gas discharged through central degassing and main ventilation stations currently operational mines in the Jiu Valley collieries; through its lev…
An adaptive rectangular mesh administration and refinement technique with application in cancer invasion models
2022
We present an administration technique for the bookkeeping of adaptive mesh refinement on (hyper-)rectangular meshes. Our technique is a unified approach for h-refinement on 1-, 2- and 3D domains, which is easy to use and avoids traversing the connectivity graph of the ancestry of mesh cells. Due to the employed rectangular mesh structure, the identification of the siblings and the neighbouring cells is greatly simplified. The administration technique is particularly designed for smooth meshes, where the smoothness is dynamically used in the matrix operations. It has a small memory footprint that makes it affordable for a wide range of mesh resolutions over a large class of problems. We pre…
Fundamental isomorphism theorems for quantum groups
2017
The lattice of subgroups of a group is the subject of numerous results revolving around the central theme of decomposing the group into "chunks" (subquotients) that can then be compared to one another in various ways. Examples of results in this class would be the Noether isomorphism theorems, Zassenhaus' butterfly lemma, the Schreier refinement theorem for subnormal series of subgroups, the Dedekind modularity law, and last but not least the Jordan-H\"older theorem. We discuss analogues of the above-mentioned results in the context of locally compact quantum groups and linearly reductive quantum groups. The nature of the two cases is different: the former is operator algebraic and the latt…
Heptane Adsorption in Silicalite-1: Neutron Scattering Investigation
2007
International audience; Structural properties of confined deuterated n-heptane in silicalite-1 have been investigated by neutron scattering experiments during the adsorption process. At 300 K, the adsorption isotherm shows a sharp inflection at a loading near Nads ) 4 molecules per silicalite-1 unit cell. In addition, the diffusivities obtained from recent QENS data exhibit a loading dependence. Our motivation is to find structural signatures of the peculiar behavior of n-heptane in silicalite-1 and to check the numerous computer simulation findings of this behavior. Our detailed neutron diffraction investigation agrees with the MONO-ORTHO phase transition of the silicalite-1 above a Nads v…
The crystal structure of 3,5-diisopropyl-4-nitropyrazole from X-ray powder diffraction data
2001
The crystal structure of 3,5-diisopropyl-4-nitropyrazole, 3c, has been determined by a Patterson Search method from laboratory X-ray powder diffraction data. The crystal data are: monoclinic symmetry with the unit-cell parameters aa 19:530O5U; ba 6:485O1U and ca 17:937O3U A; ba 100:32O1U8; space group I2/a ,C 9H15N3O2, Za 8, 293 K. After indexing the powder pattern by two methods, the unit-cell parameters found were refined by a least-squares technique. A whole pattern- fitting program was used to extract the integrated intensities. The structure was solved taking a related compound as a search model and the final Rietveld refinement converged to Rwpa 0.1971 and Rpa 0.1437. The structure pr…